2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C22H21F3N2O2 — CID 39968046

IUPAC2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-6-3-4-16(12-19)14-26-8-10-27(11-9-26)21(28)18-13-17-5-1-2-7-20(17)29-15-18/h1-7,12-13H,8-11,14-15H2
InChIKeyBETARXPPCKITHB-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.83
Rot. Bonds3

About 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 39968046) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID39968046
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-6-3-4-16(12-19)14-26-8-10-27(11-9-26)21(28)18-13-17-5-1-2-7-20(17)29-15-18/h1-7,12-13H,8-11,14-15H2
InChIKeyBETARXPPCKITHB-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-chromen-3-yl-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55746812
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 26810605
4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279433
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 55395560
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753378
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
1H-indazol-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021232
N-[3-(piperidin-1-ylmethyl)phenyl]-2H-chromene-3-carboxamide
CID 34451519

Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 39968046) is 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(C1=Cc2ccccc2OC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is BETARXPPCKITHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)19-6-3-4-16(12-19)14-26-8-10-27(11-9-26)21(28)18-13-17-5-1-2-7-20(17)29-15-18/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 402.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 39968046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).